SEQ2FUN

BioLiP

PDB CCD ID: A1D7X
Number of entries in BioLiP: 5
Chemical formula: C21 H26 N8 O
InChI: InChI=1S/C21H26N8O/c1-14(30)29-10-7-15(8-11-29)12-24-20-26-19(22-2)27-21(28-20)25-18-5-3-4-16-13-23-9-6-17(16)18/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H3,22,24,25,26,27,28)
InChIKey: JJMCMQQUUMRONK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)CNc2nc(nc(n2)Nc3cccc4c3ccnc4)NC
CACTVS 3.385CNc1nc(NCC2CCN(CC2)C(C)=O)nc(Nc3cccc4cnccc34)n1
Name:1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).